4E3A

CRYSTAL STRUCTURE OF probable sugar kinase protein from Rhizobium etli CFN 42

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-02-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	80.883, 91.718, 91.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.930 - 1.630
R-factor	0.1725
Rwork	0.169
R-free	0.22770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ubo
RMSD bond length	0.010
RMSD bond angle	1.351
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmerge	0.059	0.032	0.846
Number of reflections	141136
<I/σ(I)>	9.3
Completeness [%]	86.1	98.6	28.2
Redundancy	3.5	3.8	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.2M ammonium acetate, 0.1M Bis:Tris:HCl, pH 6.5,25% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K